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Modes of Running: Kinbot and pes

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Judit Zádor edited this page Mar 16, 2019 · 1 revision

Modes of Running: KinBot and pes

To run KinBot, go to the directory where the input file is (called for example input.json) and write:

kinbot input.json

To explore a full PES and not just one well, run

pes input.json

In this mode separate subdirectories are created for each well, and KinBot is running in each of them. If already one or multiple wells are explored, pes needs to start from the parent directory and the directories need to be renamed to the chemid of the corresponding well.

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